MMsINC Database Search


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MMsINC code: MMs03878175

Type: Neutral
Formula: C₁₃H₁₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C13H12N2O4S/c1-9-4-6-10(7-5-9)20(18,19)15-12-11(13(16)17)3-2-8-14-12/h2-8H,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.804 kcal/mol

Physical Properties
Molecular Weight: 292.315 g/mol	logS: -2.54316	SlogP: 1.88902	Reactive groups: 0

Topological Properties
Globularity: 0.127125	Sterimol/B1: 2.46092	Sterimol/B2: 4.2354	Sterimol/B3: 5.64942
Sterimol/B4: 5.70337	Sterimol/L: 13.8504

Surface and Volume Properties
Accessible surface: 475.194	Positive charged surface: 260.388	Negative charged surface: 214.806	Volume: 248.75
Hydrophobic surface: 308.372	Hydrophilic surface: 166.822

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03878176
PUBCHEM-ZINC06858590